methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate

C19H23N3O4 — CID 47593270

IUPACmethyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C19H23N3O4/c1-12-8-9-14(10-13(12)2)18(23)26-17-7-5-4-6-16(17)22-11-15(20-21-22)19(24)25-3/h8-11,16-17H,4-7H2,1-3H3
InChIKeyHWHAJVYCHGFCOG-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.02
Rot. Bonds4

About methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate

methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate (PubChem CID 47593270) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate
PubChem CID47593270
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C19H23N3O4/c1-12-8-9-14(10-13(12)2)18(23)26-17-7-5-4-6-16(17)22-11-15(20-21-22)19(24)25-3/h8-11,16-17H,4-7H2,1-3H3
InChIKeyHWHAJVYCHGFCOG-UHFFFAOYSA-N
XLogP3.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate
CID 94809463
methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate
CID 95173523
methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate
CID 129432207
methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
CID 75268947
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
CID 76870411
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705
methyl 1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103107476

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate (CID 47593270) is methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate is COC(=O)c1cn(C2CCCCC2OC(=O)c2ccc(C)c(C)c2)nn1.
What is the InChIKey of methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate?
The InChIKey is HWHAJVYCHGFCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-8-9-14(10-13(12)2)18(23)26-17-7-5-4-6-16(17)22-11-15(20-21-22)19(24)25-3/h8-11,16-17H,4-7H2,1-3H3.
What are the key properties of methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate?
methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 47593270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).